4FCK
 
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4OAR
 | | Progesterone receptor with bound ulipristal acetate and a peptide from the co-repressor SMRT | | Descriptor: | Peptide from Nuclear receptor corepressor 2, Progesterone receptor, [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopen ta[a]phenanthren-17-yl] acetate | | Authors: | Petit-Topin, I, Fay, M.R, Resche-Rigon, M, Ulmann, A, Gainer, E, Rafestin-Oblin, M.-E, Fagart, J. | | Deposit date: | 2014-01-06 | | Release date: | 2014-10-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Molecular determinants of the recognition of ulipristal acetate by oxo-steroid receptors.
J.Steroid Biochem.Mol.Biol., 144PB, 2014
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6ENM
 | | Crystal structure of MMP12 in complex with hydroxamate inhibitor LP168. | | Descriptor: | 2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]-~{N}-oxidanyl-ethanamide, CALCIUM ION, Macrophage metalloelastase, ... | | Authors: | Vera, L, Nuti, E, Rossello, A, Stura, E.A. | | Deposit date: | 2017-10-05 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Development of Thioaryl-Based Matrix Metalloproteinase-12 Inhibitors with Alternative Zinc-Binding Groups: Synthesis, Potentiometric, NMR, and Crystallographic Studies.
J. Med. Chem., 61, 2018
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3N7S
 | | Crystal structure of the ectodomain complex of the CGRP receptor, a Class-B GPCR, reveals the site of drug antagonism | | Descriptor: | Calcitonin gene-related peptide type 1 receptor, N-{(1S)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pentyl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3 (2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide, N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-1H-indazol-5-yl-6-methylpyrimidine-2,4-diamine, ... | | Authors: | Ter Haar, E. | | Deposit date: | 2010-05-27 | | Release date: | 2010-09-15 | | Last modified: | 2022-10-26 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of the Ectodomain Complex of the CGRP Receptor, a Class-B GPCR, Reveals the Site of Drug Antagonism.
Structure, 18, 2010
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6EL9
 | | Glucocorticoid Receptor in complex with AZD9567 | | Descriptor: | 1,2-ETHANEDIOL, 2,2-bis(fluoranyl)-~{N}-[(1~{R},2~{S})-3-methyl-1-[1-(1-methyl-6-oxidanylidene-pyridin-3-yl)indazol-5-yl]oxy-1-phenyl-butan-2-yl]propanamide, Glucocorticoid receptor, ... | | Authors: | Edman, K, Wissler, L. | | Deposit date: | 2017-09-28 | | Release date: | 2018-02-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Discovery of a Novel Oral Glucocorticoid Receptor Modulator (AZD9567) with Improved Side Effect Profile.
J. Med. Chem., 61, 2018
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6DE7
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4FQD
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4OMD
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4OQ1
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3N2N
 | | The Crystal Structure of Tumor Endothelial Marker 8 (TEM8) extracellular domain | | Descriptor: | ACETATE ION, Anthrax toxin receptor 1, MAGNESIUM ION | | Authors: | Fu, S, Tong, X.H, Wu, Y, Li, Y.Y, Rao, Z.H. | | Deposit date: | 2010-05-18 | | Release date: | 2011-01-05 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The structure of tumor endothelial marker 8 (TEM8) extracellular domain and implications for its receptor function for recognizing anthrax toxin.
Plos One, 5, 2010
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6H28
 | | Structure of S70A BlaC from Mycobacterium tuberculosis obtained from crystals produced in the absence of DTT | | Descriptor: | Beta-lactamase, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Tassoni, R, Pannu, N.S, Ubbink, M. | | Deposit date: | 2018-07-13 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | New Conformations of Acylation Adducts of Inhibitors of beta-Lactamase from Mycobacterium tuberculosis.
Biochemistry, 58, 2019
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7LJT
 | | Porcine Dihydropyrimidine Dehydrogenase (DPD) soaked with 5-Ethynyluracil (5EU), NADPH - 20 minutes | | Descriptor: | 5-ethynylpyrimidine-2,4(1H,3H)-dione, Dihydropyrimidine dehydrogenase [NADP(+)], FLAVIN MONONUCLEOTIDE, ... | | Authors: | Butrin, A, Forouzesh, D, Beaupre, B, Wawrzak, Z, Liu, D, Moran, G. | | Deposit date: | 2021-01-30 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | The Interaction of Porcine Dihydropyrimidine Dehydrogenase with the Chemotherapy Sensitizer: 5-Ethynyluracil.
Biochemistry, 60, 2021
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7LJU
 | | Porcine Dihydropyrimidine Dehydrogenase (DPD) crosslinked with 5-Ethynyluracil (5EU) | | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, 5-ethynylpyrimidine-2,4(1H,3H)-dione, Dihydropyrimidine dehydrogenase [NADP(+)], ... | | Authors: | Butrin, A, Forouzesh, D, Beaupre, B, Wawrzak, Z, Liu, D, Moran, G. | | Deposit date: | 2021-01-30 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | The Interaction of Porcine Dihydropyrimidine Dehydrogenase with the Chemotherapy Sensitizer: 5-Ethynyluracil.
Biochemistry, 60, 2021
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4OV6
 | | Crystal structure of PCSK9(53-451) with Adnectin | | Descriptor: | 1,2-ETHANEDIOL, Adnectin, Proprotein convertase subtilisin/kexin type 9, ... | | Authors: | Khan, J.A. | | Deposit date: | 2014-02-20 | | Release date: | 2014-07-02 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Pharmacologic Profile of the Adnectin BMS-962476, a Small Protein Biologic Alternative to PCSK9 Antibodies for Low-Density Lipoprotein Lowering.
J.Pharmacol.Exp.Ther., 350, 2014
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7LJS
 | | Porcine Dihydropyrimidine dehydrogenase (DPD) complexed with 5-Ethynyluracil (5EU) - Open Form | | Descriptor: | 5-ethynylpyrimidine-2,4(1H,3H)-dione, Dihydropyrimidine dehydrogenase [NADP(+)], FLAVIN MONONUCLEOTIDE, ... | | Authors: | Butrin, A, Forouzesh, D, Beaupre, B, Wawrzak, Z, Liu, D, Moran, G. | | Deposit date: | 2021-01-30 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Interaction of Porcine Dihydropyrimidine Dehydrogenase with the Chemotherapy Sensitizer: 5-Ethynyluracil.
Biochemistry, 60, 2021
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6GSC
 | | Sphingobacterium sp. T2 manganese superoxide dismutase catalyses the oxidative demethylation of polymeric lignin via generation of hydroxyl radical | | Descriptor: | MANGANESE (II) ION, Superoxide dismutase | | Authors: | Rashid, G.M.M, Zhang, X, Wilkinson, R.C, Fulop, V, Cottyn, B, Baumberger, S, Bugg, T.D.H. | | Deposit date: | 2018-06-13 | | Release date: | 2018-10-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Sphingobacterium sp. T2 Manganese Superoxide Dismutase Catalyzes the Oxidative Demethylation of Polymeric Lignin via Generation of Hydroxyl Radical.
ACS Chem. Biol., 13, 2018
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6DRG
 | | NMR solution structure of wild type hFABP1 with GW7647 | | Descriptor: | 2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid, Fatty acid-binding protein, liver | | Authors: | Scanlon, M.J, Mohanty, B, Doak, B.C, Patil, R. | | Deposit date: | 2018-06-11 | | Release date: | 2018-12-26 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists.
J. Biol. Chem., 294, 2019
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3NLM
 | | Structure of neuronal nitric oxide synthase heme domain in complex with 6-{{(3'R,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2010-06-21 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
J.Med.Chem., 53, 2010
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4FQO
 | | Crystal Structure of Calcium-Loaded S100B Bound to SBi4211 | | Descriptor: | 4,4'-[heptane-1,7-diylbis(oxy)]dibenzenecarboximidamide, CALCIUM ION, Protein S100-B | | Authors: | McKnight, L.E, Raman, E.P, Bezawada, P, Kudrimoti, S, Wilder, P.T, Hartman, K.G, Toth, E.A, Coop, A, MacKerrell, A.D, Weber, D.J. | | Deposit date: | 2012-06-25 | | Release date: | 2012-10-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-Based Discovery of a Novel Pentamidine-Related Inhibitor of the Calcium-Binding Protein S100B.
ACS Med Chem Lett, 3, 2012
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3N0S
 | | Crystal structure of BA2930 mutant (H183A) in complex with AcCoA | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETYL COENZYME *A, Aminoglycoside N3-acetyltransferase, ... | | Authors: | Klimecka, M.M, Chruszcz, M, Porebski, P.J, Cymborowski, M, Anderson, W.F, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2010-05-14 | | Release date: | 2010-06-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural Analysis of a Putative Aminoglycoside N-Acetyltransferase from Bacillus anthracis.
J.Mol.Biol., 410, 2011
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6D4S
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 37 (VCC670597) | | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2018-04-18 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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6H0U
 | | Glycogen synthase kinase-3 beta (GSK3) complex with a covalent [1,2,4]triazolo[1,5-a][1,3,5]triazine inhibitor | | Descriptor: | (2~{R})-3-[7-azanyl-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-2-cyano-propanamide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Marcovich, I, Demitri, N, De Zorzi, R, Storici, P. | | Deposit date: | 2018-07-10 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A Triazolotriazine-Based Dual GSK-3 beta /CK-1 delta Ligand as a Potential Neuroprotective Agent Presenting Two Different Mechanisms of Enzymatic Inhibition.
Chemmedchem, 14, 2019
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7L9X
 | | Structure of VPS4B in complex with an allele-specific covalent inhibitor | | Descriptor: | N-{3-[(8-phenyl[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl}propanamide, SULFATE ION, Vacuolar protein sorting-associated protein 4B | | Authors: | Grasso, M, Cupido, T, Kapoor, T.M. | | Deposit date: | 2021-01-05 | | Release date: | 2021-04-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | A chemical genetics approach to examine the functions of AAA proteins.
Nat.Struct.Mol.Biol., 28, 2021
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7LAE
 | | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ... | | Authors: | Khan, J.A. | | Deposit date: | 2021-01-06 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.97 Å) | | Cite: | Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO).
Bioorg.Med.Chem.Lett., 42, 2021
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7LAG
 | | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-14 AKA 7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ... | | Authors: | Khan, J.A. | | Deposit date: | 2021-01-06 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO).
Bioorg.Med.Chem.Lett., 42, 2021
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